title: Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes.
abstract: A reaction mechanism for the copper(i)-catalyzed oxidative aerobic trifluoromethylation of terminal alkynes has been determined by DFT calculations. The transmetalation of CF3(-) to copper appears to be a ligand replacement process independent of the metal. The dioxygen activation follows the sequence η(1)-superoxocopper(ii), μ-η(2):η(2)-peroxodicopper(ii) and bis(μ-oxo)-dicopper(iii).
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), Avgda. Països Catalans 16, 43007 Tarragona, Spain. fmaseras@iciq.es.
authors.forename: Jesús
authors.initials: J
authors.lastname: Jover
authors.forename: Feliu
authors.initials: F
authors.lastname: Maseras
mesh_terms: D000480:Alkynes / Q000737:chemistry*; D002384:Catalysis; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005461:Fluorine / Q000737:chemistry*; D008745:Methylation; D008968:Molecular Conformation; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry
chemical_list: D000480:Alkynes; D005461:Fluorine; D003300:Copper; D010100:Oxygen